lebailbr Le Bail Method + Size/Strain 40 CYCLE(S) OF REFINEMENT OF 5 PARAMETER(S) FOR 1 PATTERNS STOP WHEN SHIFTS LESS THAN 0.03 * E.S.D. RELAXATION FACTORS FOR: ATOMIC PARAMETERS 0.50 TEMPERATURE FACTORS 0.50 SCALE,OCCUPATION,MAGNETIC 0.50 ZEROPOINT,HALFWIDTHS,CELL 0.20 OPTIONS CALLED: LINEPRINTER O/P OF OBS. & CALC. INTENS. FILE FOR FOUR. PROG. CREATED FOR PATTERN 1 (LINE 5 CONTAINS: 0 0 1 0 0 0 1 0 0 0 0) 0X-RAY WAVELENGTHS: ALPHA 1 1.54056; ALPHA 2 1.54439 ****************************** *PATTERN 1 Phase 1 * ****************************** X-RAY NO PREF. ORIENTATION COR. SPACE GROUP FOR PHASE 1 : F M 3 M IM. X-RAY SCATTER. FACT. 0 INITIAL PARAMETERS 0ATOM NTYP MTYP MROT X Y Z B N KX KY KZ 0OVERALL SCALE FACTORS 10.00000 4.80000 OVERALL TEMP. FACTOR 0.00000 ZEROPOINT( 1) 0.163 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0033 0.0006 0.0013 0.0229 -0.1947 1.3159 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 0.0015 -0.0045 HALFWIDTH PARAM. :UA,VA,TA,UB,VB,TB,N1/N2,A3 1.0000 4.4190 SIZE (6) AND STRAIN (6+1) PARAM. 0.26980E-04 0.26980E-04 0.26980E-04 0.00000E+00 0.00000E+00 0.00000E+00 0.10300E+09 0.10300E+09 0.10300E+09 0.00000E+00 0.00000E+00 0.00000E+00 2.96000 CELL CONSTANTS 0.0341403 0.0341403 0.0341403 0.0000000 0.0000000 0.0000000 THE STRUCT. IS CENTRO., + AND THE EQUIV. POS. ARE: ROTATION MATRIX TRANSLATION VECTOR 0POSITION 1 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 2 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 3 -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 4 -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 5 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 6 0.0 -1.0 0.0 0.0 0.0 -1.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 7 0.0 1.0 0.0 0.0 0.0 -1.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 8 0.0 -1.0 0.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 9 0.0 0.0 1.0 1.0 0.0 0.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 10 0.0 0.0 -1.0 1.0 0.0 0.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 11 0.0 0.0 -1.0 -1.0 0.0 0.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 12 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 13 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 14 0.0 -1.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 15 0.0 1.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.00000 0.00000 0.00000 0POSITION 16 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.00000 0.00000 0.00000 0POSITION 17 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 18 0.0 0.0 -1.0 0.0 -1.0 0.0 1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 19 0.0 0.0 -1.0 0.0 1.0 0.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 20 0.0 0.0 1.0 0.0 -1.0 0.0 -1.0 0.0 0.0 0.00000 0.00000 0.00000 0POSITION 21 1.0 0.0 0.0 0.0 0.0 1.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 22 1.0 0.0 0.0 0.0 0.0 -1.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 0POSITION 23 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 1.0 0.0 0.00000 0.00000 0.00000 0POSITION 24 -1.0 0.0 0.0 0.0 0.0 1.0 0.0 -1.0 0.0 0.00000 0.00000 0.00000 PREF. ORIENTATION PARAM. 1.000 ASYM. PARAM. 1.000000 DENOMINATORS OF MILLER INDICES 1 1 1 CODING OF VARIABLES ATOM X Y Z B N KX KY KZ 0OVERALL SCALE FACTORS 0.00 0.00 OVERALL TEMP. FACTORS 0.00 ZEROPOINT 11.00 SIZE AND STRAIN PARAM. 31.00 31.00 31.00 0.00 0.00 0.00 41.00 41.00 41.00 0.00 0.00 0.00 51.00 CELL CONSTANTS 21.00 21.00 21.00 0.00 0.00 0.00 PREF. ORIENTATION PARAM. 0.00 ASYM. PARAM. 0.00 NO STRICT CONSTRAINT FUNCTIONS. 1 SHIFTS AND NEW PARAMETERS AFTER CYCLE40 0ATOM X SHIFT ESD Y SHIFT ESD Z SHIFT ESD B ISO SHIFT ESD ZEROPOINT SHIFT ESD 0.165 0.000 0.059 ****************** * PATTERN 1 * *Phase 1 * ****************** 0 PREFERRED ORIENTATION SHIFT ESD ASYMMETRY SHIFT ESD SCALE1 SHIFT ESD SCALE2 SHIFT ESD 1.00000 1.00000 10.00000 4.80000 0OVERALL B-FACTOR SHIFT ESD 0.00000 SIZE PARAMETERS 0.26981E-04 0.12245E-10 0.15352E-06 0.26981E-04 0.12245E-10 0.15352E-06 0.26981E-04 0.12245E-10 0.15352E-06 0.00000E+00 0.00000E+00 0.00000E+00 STRAIN PARAMETERS 0.10314E+09-0.82988E+03 0.23986E+08 0.10314E+09-0.82988E+03 0.23986E+08 0.10314E+09-0.82988E+03 0.23986E+08 0.00000E+00 0.00000E+00 0.00000E+00 0.29601E+01-0.12368E-05 0.32056E-01 0 CELL PARAMETERS A SHIFT ESD B SHIFT ESD C SHIFT ESD 0.34140E-01-0.17762E-08 0.87475E-06 0.34140E-01-0.17762E-08 0.87475E-06 0.34140E-01-0.17762E-08 0.87475E-06 0 D SHIFT ESD E SHIFT ESD F SHIFT ESD 0.00000E+00 0.00000E+00 0.00000E+00 0 CELL PARAMETERS WITH ESTIMATED STANDARD DEVIATIONS FOR PATTERN 1 Phase 1 0 A B C ALPHA BETA GAMMA 5.4121( 0.0001) 5.4121( 0.0001) 5.4121( 0.0001) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 A* B* C* ALPHA* BETA* GAMMA* 0.184771(0.000002) 0.184771(0.000002) 0.184771(0.000002) 90.000( 0.000) 90.000( 0.000) 90.000( 0.000) 0 REAL CELL VOLUMES RECIPROCAL 158.526( 0.006) 0.0063081( 0.0000002) 0 R FACTORS BEFORE CYCLE 40 RI AND RF FOR PHASE 1 0(STRUCTURE FACTOR)**2 R (100*SUM[ABS(I-I*SCALE)]/SUM[ABS(I)]) 0.57 0(STRUCTURE FACTOR) R (100*SUM[ABS(F-F*SCALE)]/SUM[ABS(F)]) 0.28 PROFILE INTENSITY R (100*SUM[ABS(Y-Y*SCALE)]/SUM[ABS(Y)]) 8.90 WEIGHTED PROFILE R (100*SQRT(SUM[W*(Y-Y*SCALE)**2]/SUM[W*(Y)**2])) 11.69 EXPECTED R (100*SQRT(NUMBER OF DEGREES OF FREEDOM)/SUM[W*(Y)**2]) 4.96 NUCLEAR R (100*SUM[ABS(INUC-INUC*SCALE)]/SUM[INUC]) 0.57 0NUMBER OF DEGREES OF FREEDOM **** 0 SUMMATIONS ACCUMULATED BEFORE CYCLE 40 0SUM[ABS(Y-Y*SCALE)] 0.5174E+06; SUM[ABS(Y)] 0.5813E+07 SUM[Y*SCALE] 0.5767E+07; SUM[W*(Y)**2] 0.5276E+07 SUM[ABS(INUC-INUC*SCALE)] 0.1173E+06; SUM[INUC] 0.2045E+08 SUM[W*(Y-Y*SCALE)**2]/(NUMBER OF DEGREES OF FREEDOM) 0.5546E+01 1. 1. 1. 0.1571908E+03 0.9216911E-06 1. 1. 1. 0.1571908E+03 0.9216911E-06 2. 0. 0. 0.1571908E+03 0.9216911E-06 2. 0. 0. 0.1571908E+03 0.9216911E-06 2. 2. 0. 0.1571908E+03 0.9216911E-06 2. 2. 0. 0.1571908E+03 0.9216911E-06 1 H K L POSN ICALC IOBS DELTA ESD SIZE(A) STRAIN:*A3**2 1 1 1 28553136549.3111824. -24725. 2950. 1 1 1 28621497540.1509344. 11804. 1467. 2 0 0 3308 870371. 862284. -8087. 1539. 2 0 0 3317 415513. 419373. 3861. 779. 3. 1. 1. 0.1571908E+03 0.9216911E-06 3. 1. 1. 0.1571908E+03 0.9216911E-06 2. 2. 2. 0.1571908E+03 0.9216911E-06 2. 2. 2. 0.1571908E+03 0.9216911E-06 2 2 0 47481907951.1897828. -10123. 2330. 2 2 0 4761 910556. 915387. 4831. 1187. 4. 0. 0. 0.1571908E+03 0.9216911E-06 4. 0. 0. 0.1571908E+03 0.9216911E-06 3 1 1 56341599247.1601108. 1861. 2088. 3 1 1 5649 763178. 762289. -888. 1070. 3. 3. 1. 0.1571908E+03 0.9216911E-06 3. 3. 1. 0.1571908E+03 0.9216911E-06 4. 2. 0. 0.1571908E+03 0.9216911E-06 2 2 2 5909 296800. 298028. 1228. 900. 2 2 2 5925 141639. 141053. -586. 474. 4. 2. 0. 0.1571908E+03 0.9216911E-06 4. 2. 2. 0.1571908E+03 0.9216911E-06 4. 2. 2. 0.1571908E+03 0.9216911E-06 4 0 0 6941 295123. 295945. 822. 992. 4 0 0 6961 140894. 140501. -393. 517. 3. 3. 3. 0.1571908E+03 0.9216911E-06 5. 1. 1. 0.1571908E+03 0.9216911E-06 5. 1. 1. 0.1571908E+03 0.9216911E-06 3. 3. 3. 0.1571908E+03 0.9216911E-06 3 3 1 7669 705253. 706317. 1065. 1412. 3 3 1 7691 336918. 336409. -509. 736. 4 2 0 7906 463768. 465052. 1283. 1125. 4 2 0 7930 221622. 221008. -613. 610. 4. 4. 0. 0.1571908E+03 0.9216911E-06 4. 4. 0. 0.1571908E+03 0.9216911E-06 4 2 2 8841 692580. 695545. 2965. 1445. 4 2 2 8869 331509. 330089. -1419. 771. 5. 3. 1. 0.1571908E+03 0.9216911E-06 5. 3. 1. 0.1571908E+03 0.9216911E-06 3 3 3 9538 156724. 157560. 836. 356. 5 1 1 9538 470104. 472612. 2507. 1068. 5 1 1 9569 225398. 224196. -1202. 576. 3 3 3 9569 75144. 74743. -401. 192. 4. 4. 2. 0.1571908E+03 0.9216911E-06 6. 0. 0. 0.1571908E+03 0.9216911E-06 4. 4. 2. 0.1571908E+03 0.9216911E-06 6. 0. 0. 0.1571908E+03 0.9216911E-06 4 4 0 10724 274763. 276156. 1393. 989. 4 4 0 10762 132220. 131550. -670. 535. 6. 2. 0. 0.1571908E+03 0.9216911E-06 6. 2. 0. 0.1571908E+03 0.9216911E-06 5 3 1 11470 849157. 847154. -2003. 1570. 5 3 1 11515 409762. 410729. 967. 851. 4 4 2 11728 312063. 312109. 46. 826. 6 0 0 11728 78016. 78028. 11. 207. 4 4 2 11775 150747. 150725. -22. 485. 6 0 0 11775 37687. 37682. -6. 122. 5. 3. 3. 0.1571908E+03 0.9216911E-06 5. 3. 3. 0.1571908E+03 0.9216911E-06 6. 2. 2. 0.1571908E+03 0.9216911E-06 6. 2. 2. 0.1571908E+03 0.9216911E-06 6 2 0 12835 620323. 629694. 9371. 1465. 6 2 0 12894 301326. 296774. -4552. 803. 5 3 3 13790 593392. 596923. 3531. 1362. 5 3 3 13865 290378. 288650. -1728. 744. 6 2 2 14149 501014. 508366. 7352. 1305. 6 2 2 14231 246166. 242553. -3612. 787.